CID 164759437

C56H36F4N2O6S2 — CID 164759437

IUPAC—
SMILESO=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=O)c8cc9cc(F)c(F)cc9cc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C56H36F4N2O6S2/c57-39-17-25-11-31-32(12-26(25)18-40(39)58)48(64)37(47(31)63)23-45-61-53-51(69-45)35-15-30-22-44-36(16-29(30)21-43(35)67-55(53)7-3-1-4-8-55)52-54(56(68-44)9-5-2-6-10-56)62-46(70-52)24-38-49(65)33-13-27-19-41(59)42(60)20-28(27)14-34(33)50(38)66/h11-24,29-30H,1-10H2
InChIKeyKJDFWJOLTBPBSV-UHFFFAOYSA-N
MW973.04 g/mol
LogP13.26
Rot. Bonds2

About CID 164759437

CID 164759437 (PubChem CID 164759437) has the molecular formula C56H36F4N2O6S2 and a molecular weight of 973.04 g/mol.

Molecular Properties

Compound NameCID 164759437
PubChem CID164759437
Molecular FormulaC56H36F4N2O6S2
Molecular Weight973.04 g/mol
Exact Mass972.20
IUPAC Name—
SMILESO=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=O)c8cc9cc(F)c(F)cc9cc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21
InChIInChI=1S/C56H36F4N2O6S2/c57-39-17-25-11-31-32(12-26(25)18-40(39)58)48(64)37(47(31)63)23-45-61-53-51(69-45)35-15-30-22-44-36(16-29(30)21-43(35)67-55(53)7-3-1-4-8-55)52-54(56(68-44)9-5-2-6-10-56)62-46(70-52)24-38-49(65)33-13-27-19-41(59)42(60)20-28(27)14-34(33)50(38)66/h11-24,29-30H,1-10H2
InChIKeyKJDFWJOLTBPBSV-UHFFFAOYSA-N
XLogP13.26
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.04
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

CID 164758862
CID 164758862
CID 164758962
CID 164758962
CID 164759118
CID 164759118
2-[[4-[(5,6-Difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 164759316
CID 164759351
CID 164759351
CID 164759438
CID 164759438
CID 164759441
CID 164759441
CID 164759467
CID 164759467
2-[[4-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164759483
(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
CID 164759505
(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 164759528
CID 164759641
CID 164759641

Frequently Asked Questions

What is the IUPAC name of CID 164759437?
The IUPAC name of CID 164759437 (CID 164759437) is not available.
What is the SMILES notation for CID 164759437?
The canonical SMILES for CID 164759437 is O=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=O)c8cc9cc(F)c(F)cc9cc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.
What is the InChIKey of CID 164759437?
The InChIKey is KJDFWJOLTBPBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36F4N2O6S2/c57-39-17-25-11-31-32(12-26(25)18-40(39)58)48(64)37(47(31)63)23-45-61-53-51(69-45)35-15-30-22-44-36(16-29(30)21-43(35)67-55(53)7-3-1-4-8-55)52-54(56(68-44)9-5-2-6-10-56)62-46(70-52)24-38-49(65)33-13-27-19-41(59)42(60)20-28(27)14-34(33)50(38)66/h11-24,29-30H,1-10H2.
What are the key properties of CID 164759437?
CID 164759437 has a molecular weight of 973.04 g/mol, XLogP of 13.26, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759437 is sourced from PubChem (CID 164759437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).